9I9
Summary
Name: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide |
Formula: | C30 H28 Cl2 F3 N5 O4 |
Formal charge: | 0 |
Formula weight: | 650.476 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1 |
InChIKey | InChI | 1.03 | MITSAJKYFZWXSM-YDZMPMGISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O |